REMARK Name = BDB054937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.223 -0.105 -0.344 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.998 0.514 -0.319 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.092 1.495 -0.072 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.366 -1.264 -0.742 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.416 0.751 0.124 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 3.882 0.456 0.027 0.00 0.00 +0.219 C ATOM 7 N LIG 1 2.620 -0.069 -0.017 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.459 -1.061 -0.165 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 4.095 1.663 0.112 0.00 0.00 -0.275 OA BRANCH 6 10 ATOM 10 C LIG 1 5.024 -0.553 -0.009 0.00 0.00 +0.101 C BRANCH 10 11 ATOM 11 C LIG 1 5.016 -1.327 -1.343 0.00 0.00 +0.018 C BRANCH 11 13 ATOM 12 C LIG 1 7.019 -0.240 -2.486 0.00 0.00 +0.007 C ATOM 13 C LIG 1 6.394 -1.550 -2.001 0.00 0.00 -0.016 C ATOM 14 C LIG 1 7.370 -2.312 -1.107 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 4.929 -1.483 1.206 0.00 0.00 +0.168 C BRANCH 15 16 ATOM 16 O LIG 1 4.930 -0.742 2.428 0.00 0.00 -0.394 OA ATOM 17 H LIG 1 5.769 -0.243 2.463 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 18 ATOM 18 C LIG 1 1.236 1.295 1.555 0.00 0.00 +0.086 C BRANCH 18 19 ATOM 19 C LIG 1 1.079 0.231 2.592 0.00 0.00 +0.038 A ATOM 20 N LIG 1 2.138 -0.423 3.172 0.00 0.00 -0.348 N ATOM 21 H LIG 1 3.126 -0.295 2.968 0.00 0.00 +0.166 HD ATOM 22 C LIG 1 1.625 -1.327 4.059 0.00 0.00 +0.196 A ATOM 23 N LIG 1 0.313 -1.283 4.092 0.00 0.00 -0.244 NA ATOM 24 C LIG 1 -0.038 -0.312 3.190 0.00 0.00 +0.133 A ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.232 -0.164 -0.699 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -3.404 0.575 -0.027 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -4.604 -0.105 -0.049 0.00 0.00 -0.313 N ATOM 28 H LIG 1 -4.625 -1.059 -0.387 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -3.266 1.685 0.487 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.799 0.409 0.596 0.00 0.00 +0.110 C BRANCH 30 31 ATOM 31 C LIG 1 -6.049 -0.167 2.012 0.00 0.00 -0.022 C ATOM 32 C LIG 1 -7.362 0.432 2.550 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -6.193 -1.698 1.960 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -4.910 0.201 2.977 0.00 0.00 +0.012 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.414 -0.294 -2.222 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.276 1.004 -2.987 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.052 1.347 -3.579 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.910 2.551 -4.269 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.990 3.424 -4.377 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.212 3.093 -3.795 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.356 1.889 -3.104 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 2 25 TORSDOF 15